3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride

C10H13BrClNO2 — CID 167716194

IUPAC3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
SMILESCNC(Cc1ccc(Br)cc1)C(=O)O.Cl
InChIInChI=1S/C10H12BrNO2.ClH/c1-12-9(10(13)14)6-7-2-4-8(11)5-3-7;/h2-5,9,12H,6H2,1H3,(H,13,14);1H
InChIKeyRFQBDHUTVWMAEF-UHFFFAOYSA-N
MW294.58 g/mol
LogP2.09
Rot. Bonds4

About 3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride

3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride (PubChem CID 167716194) has the molecular formula C10H13BrClNO2 and a molecular weight of 294.58 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
PubChem CID167716194
Molecular FormulaC10H13BrClNO2
Molecular Weight294.58 g/mol
Exact Mass292.98
IUPAC Name3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
SMILESCNC(Cc1ccc(Br)cc1)C(=O)O.Cl
InChIInChI=1S/C10H12BrNO2.ClH/c1-12-9(10(13)14)6-7-2-4-8(11)5-3-7;/h2-5,9,12H,6H2,1H3,(H,13,14);1H
InChIKeyRFQBDHUTVWMAEF-UHFFFAOYSA-N
XLogP2.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.58
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
CID 160604055
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-(methylamino)-3-(4-nitrosophenyl)propanoic acid
CID 87160130
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid
CID 69460954
(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid
CID 162376814
(2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid
CID 87405104
3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid
CID 118137398
(2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid
CID 174659281
(2S)-2-aminopropanoic acid;(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 67559512
azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid
CID 158661642

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride?
The IUPAC name of 3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride (CID 167716194) is 3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride.
What is the SMILES notation for 3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride?
The canonical SMILES for 3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride is CNC(Cc1ccc(Br)cc1)C(=O)O.Cl.
What is the InChIKey of 3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride?
The InChIKey is RFQBDHUTVWMAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2.ClH/c1-12-9(10(13)14)6-7-2-4-8(11)5-3-7;/h2-5,9,12H,6H2,1H3,(H,13,14);1H.
What are the key properties of 3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride?
3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride has a molecular weight of 294.58 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride is sourced from PubChem (CID 167716194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).